CID 88968291

C17H17BN2O4S — CID 88968291

IUPAC—
SMILES[B]c1cc2ncn(-c3ccc(OCC(C)(C)O)c(OC)c3)c(=O)c2s1
InChIInChI=1S/C17H17BN2O4S/c1-17(2,22)8-24-12-5-4-10(6-13(12)23-3)20-9-19-11-7-14(18)25-15(11)16(20)21/h4-7,9,22H,8H2,1-3H3
InChIKeyGCMKVQBQTABGHL-UHFFFAOYSA-N
MW356.21 g/mol
LogP1.40
Rot. Bonds5

About CID 88968291

CID 88968291 (PubChem CID 88968291) has the molecular formula C17H17BN2O4S and a molecular weight of 356.21 g/mol.

Molecular Properties

Compound NameCID 88968291
PubChem CID88968291
Molecular FormulaC17H17BN2O4S
Molecular Weight356.21 g/mol
Exact Mass356.10
IUPAC Name—
SMILES[B]c1cc2ncn(-c3ccc(OCC(C)(C)O)c(OC)c3)c(=O)c2s1
InChIInChI=1S/C17H17BN2O4S/c1-17(2,22)8-24-12-5-4-10(6-13(12)23-3)20-9-19-11-7-14(18)25-15(11)16(20)21/h4-7,9,22H,8H2,1-3H3
InChIKeyGCMKVQBQTABGHL-UHFFFAOYSA-N
XLogP1.40
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 88968291 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88968291?
The IUPAC name of CID 88968291 (CID 88968291) is not available.
What is the SMILES notation for CID 88968291?
The canonical SMILES for CID 88968291 is [B]c1cc2ncn(-c3ccc(OCC(C)(C)O)c(OC)c3)c(=O)c2s1.
What is the InChIKey of CID 88968291?
The InChIKey is GCMKVQBQTABGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN2O4S/c1-17(2,22)8-24-12-5-4-10(6-13(12)23-3)20-9-19-11-7-14(18)25-15(11)16(20)21/h4-7,9,22H,8H2,1-3H3.
What are the key properties of CID 88968291?
CID 88968291 has a molecular weight of 356.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88968291 is sourced from PubChem (CID 88968291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).